N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C22H17F3N4O — CID 58082338

IUPACN-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)Nc1cc2cc(-c3cn[nH]c3)ccc2cn1
InChIInChI=1S/C22H17F3N4O/c23-22(24,25)19-6-1-14(2-7-19)3-8-21(30)29-20-10-17-9-15(18-12-27-28-13-18)4-5-16(17)11-26-20/h1-2,4-7,9-13H,3,8H2,(H,27,28)(H,26,29,30)
InChIKeyXIBZYFFNATYFDH-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.22
Rot. Bonds5

About N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 58082338) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID58082338
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC NameN-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)Nc1cc2cc(-c3cn[nH]c3)ccc2cn1
InChIInChI=1S/C22H17F3N4O/c23-22(24,25)19-6-1-14(2-7-19)3-8-21(30)29-20-10-17-9-15(18-12-27-28-13-18)4-5-16(17)11-26-20/h1-2,4-7,9-13H,3,8H2,(H,27,28)(H,26,29,30)
InChIKeyXIBZYFFNATYFDH-UHFFFAOYSA-N
XLogP5.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 135254279
N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide
CID 59224427
4-[(4R)-4-methoxy-4-methylcyclohexa-1,5-dien-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]butanamide
CID 173495474
N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide
CID 140575336
4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 163798960
2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687833
1-N,1-N-diethyl-2-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine
CID 166954887
2-(3-oxo-1H-isoindol-2-yl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 59224422
N-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]cyclohexyl]acetamide
CID 58082313
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
4-[7-(1H-pyrazol-4-yl)naphthalen-2-yl]-1H-pyrazole
CID 168867710
1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 149486179

Frequently Asked Questions

What is the IUPAC name of N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 58082338) is N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(CCc1ccc(C(F)(F)F)cc1)Nc1cc2cc(-c3cn[nH]c3)ccc2cn1.
What is the InChIKey of N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is XIBZYFFNATYFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c23-22(24,25)19-6-1-14(2-7-19)3-8-21(30)29-20-10-17-9-15(18-12-27-28-13-18)4-5-16(17)11-26-20/h1-2,4-7,9-13H,3,8H2,(H,27,28)(H,26,29,30).
What are the key properties of N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 410.40 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 58082338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).